5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile

C22H24N8O3S2 — CID 59847394

IUPAC5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
SMILESC=CS(=O)(=O)CCNc1nc(NCCCOC)c(C#N)c(C)c1/N=N/c1sc(C#N)c(C)c1C#N
InChIInChI=1S/C22H24N8O3S2/c1-5-35(31,32)10-8-27-21-19(29-30-22-17(12-24)14(2)18(13-25)34-22)15(3)16(11-23)20(28-21)26-7-6-9-33-4/h5H,1,6-10H2,2-4H3,(H2,26,27,28)/b30-29+
InChIKeyXWRYCBGKPRIHIC-QVIHXGFCSA-N
MW512.62 g/mol
LogP4.21
Rot. Bonds12

About 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile

5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile (PubChem CID 59847394) has the molecular formula C22H24N8O3S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
PubChem CID59847394
Molecular FormulaC22H24N8O3S2
Molecular Weight512.62 g/mol
Exact Mass512.14
IUPAC Name5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
SMILESC=CS(=O)(=O)CCNc1nc(NCCCOC)c(C#N)c(C)c1/N=N/c1sc(C#N)c(C)c1C#N
InChIInChI=1S/C22H24N8O3S2/c1-5-35(31,32)10-8-27-21-19(29-30-22-17(12-24)14(2)18(13-25)34-22)15(3)16(11-23)20(28-21)26-7-6-9-33-4/h5H,1,6-10H2,2-4H3,(H2,26,27,28)/b30-29+
InChIKeyXWRYCBGKPRIHIC-QVIHXGFCSA-N
XLogP4.21
TPSA176.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?
The IUPAC name of 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile (CID 59847394) is 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile.
What is the SMILES notation for 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?
The canonical SMILES for 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile is C=CS(=O)(=O)CCNc1nc(NCCCOC)c(C#N)c(C)c1/N=N/c1sc(C#N)c(C)c1C#N.
What is the InChIKey of 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?
The InChIKey is XWRYCBGKPRIHIC-QVIHXGFCSA-N. The full InChI is InChI=1S/C22H24N8O3S2/c1-5-35(31,32)10-8-27-21-19(29-30-22-17(12-24)14(2)18(13-25)34-22)15(3)16(11-23)20(28-21)26-7-6-9-33-4/h5H,1,6-10H2,2-4H3,(H2,26,27,28)/b30-29+.
What are the key properties of 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?
5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile has a molecular weight of 512.62 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile is sourced from PubChem (CID 59847394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).